Synthesis, Molecular Docking Analysis, and Evaluation of Antibacterial and Antioxidant Properties of Stilbenes and Pinacol of Quinolines

Table 11

Molecular docking results of synthesized compounds against E.coli DNA gyrase A (PDB ID 1ZI0).

S. no.	Ligan ds	Affinity (kcal/mol)	H-bond	Residual amino-acid interactions
				Hydrophobic/Pi-cation/Pi-anion/Pi-alkyl interactions	van der Waals interactions
1	5	−6.1	—	Ile-736, Asp-686, Val-787	Val-685, Val-737, Ile-683, Gly-684, Thr-632, Gln-788
2	7	−6.4	Val-737	Ile-736, Arg-739	Val-685, Leu-735, Gln-788
3	9	−6.2	—	Ile-736, Asp-686	Val-685, Val-737, Ile-683, Gly-684, Thr-632, Val-787, Gln-788, Leu-735
4	10	−5.6	Ile-683, Leu-735	Le-736	Gly-684, Val-685, Gln-788, Ser-734, Val-787
5	14	−6.7	Arg-838	Ile-736, Val-787, gln-837	Val-685, Asp-686, Leu-735, Val-737, Ala-786, Gln-788, Leu-836
6	16	−6.7	Leu-735	Val-787	Val-685, Asp-686, Ser-734, Val-737, Ile-683, Gly-684, Arg-838, Leu-836, Gln-837
7	19	−6.9	Arg-630, Thr-632	Ala-633	Arg-580, Ile-634, Ile-631, Ile-683, Gly-684, Val-685, Asp-686, Val-733, Ser-734, Leu-735, Ala-786, Leu-836
8	22	−6.5	Ile-634, Arg-580	Ala-633, Ile-736, Asp-686	Asp-579, Thr-632, Ile-683, Gly-684, Val-685, Val-737, Leu-735, Gln-788
9	24	−7.1	Ile-683	Val-787, Ile-736, Asp-686	Arg-580, Thr-632, Asp-579, Gly-684, Val-685, Leu-735, Val-737, Arg-739, Gln-788, Gln-837, Arg-838
Ciprofloxacin		−7.3	Ile-683, Val-737	Ala-633, Val-685, Leu-735, Val-787, Arg-838	Gly-684, Asp-686, Ile-736, Arg-739